HEADER UNKNOWN FUNCTION 27-OCT-05 2ETS COMPND HYPOTHETICAL PROTEIN; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS SUBSP. AUREUS; SOURCE 3 ORGANISM_TAXID: 196620; SOURCE 4 STRAIN: MW2; SOURCE 5 GENE: NP_646154.1; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 1 8 HET MSE A 15 8 HET MSE A 62 8 HET PO4 A 117 5 HET CL A 118 1 HET CL A 119 1 HET CL A 120 1 SITE 1 AC1 4 ASP A 43 LYS A 50 GLU A 75 HOH A 143 SITE 1 AC2 3 ASN A 63 ARG A 65 CL A 119 SITE 1 AC3 3 ARG A 85 CL A 118 HOH A 124 SITE 1 AC4 3 GLN A 99 GLN A 103 HOH A 162 mHIS.A -4 30.42 37.89 30.19 30.24 38.70 29.63 31.27 36.95 32.43 31.10 36.13 33.34 30.67 36.67 31.03 31.54 35.66 30.27 3 0 20.23-999 ?-999 ?-999 ? O3 PO4 A 117 mHIS~A -1 30.62 40.95 37.90 31.48 40.70 37.45 30.73 43.38 37.95 30.21 44.47 38.23 30.45 42.12 38.79 31.34 42.03 40.04 3 0 17.71-999 ?-999 ?-999 ? CL CL A 120 mHIS~A 0 31.56 43.20 36.93 32.04 42.33 36.95 30.47 44.40 35.03 30.15 45.53 34.67 31.76 44.18 35.87 32.93 43.70 35.00 3 0 17.60-999 ?-999 ?-999 ? CL CL A 120 mMETA 1 29.74 43.33 34.72 30.13 42.46 35.04 27.41 44.18 34.79 26.69 45.04 34.28 28.47 43.44 33.97 27.93 42.08 33.58 2 0 15.07-999 ?-999 ?-999 ? CL CL A 120 mASN~A 2 27.33 43.79 36.06 27.86 42.97 36.26 26.78 46.00 37.07 25.83 46.80 37.03 26.54 44.48 37.07 26.90 43.92 38.46 2 0 12.92-999 ?-999 ?-999 ? CL CL A 120 mASP~A 3 28.05 46.40 37.14 28.72 45.67 37.16 28.06 48.49 35.84 27.65 49.64 35.82 28.37 47.82 37.16 29.84 48.03 37.54 2 0 13.30-999 ?-999 ?-999 ? CL CL A 120 mLEU~A 4 28.27 47.77 34.74 28.67 46.87 34.90 26.44 48.59 33.29 26.06 49.63 32.79 27.94 48.29 33.42 28.35 47.31 32.32 3 0 12.80-999 ?-999 ?-999 ? CL CL A 120 mVAL~A 5 25.61 47.65 33.75 26.07 46.86 34.17 23.65 48.86 34.58 22.85 49.73 34.17 24.17 47.75 33.63 23.48 46.35 33.85 3 0 9.38-999 ?-999 ?-999 ? CL CL A 120 mGLU~A 6 24.12 48.84 35.82 24.68 48.03 36.02 24.24 51.30 36.25 23.57 52.31 36.48 23.82 49.92 36.79 24.49 49.64 38.15 2 0 8.41-999 ?-999 ?-999 ? CL CL A 120 mSER~A 7 25.36 51.31 35.53 25.86 50.45 35.49 24.79 53.00 33.81 24.55 54.19 33.71 25.79 52.51 34.85 27.14 52.30 34.20 2 0 10.26-999 ?-999 ?-999 ? CL CL A 120 mLEU~A 8 24.25 52.10 33.00 24.56 51.16 33.14 21.95 52.93 32.68 21.29 53.86 32.25 23.26 52.49 32.01 22.98 51.35 31.02 3 0 8.46-999 ?-999 ?-999 ? CL CL A 120 mILE~A 9 21.56 52.23 33.73 22.13 51.43 33.94 20.47 54.06 34.96 19.56 54.89 34.68 20.38 52.61 34.49 20.11 51.63 35.65 3 0 5.04-999 ?-999 ?-999 ? CL CL A 120 mTYR~A 10 21.56 54.37 35.65 22.16 53.59 35.83 21.74 56.70 34.87 21.07 57.74 34.95 21.84 55.75 36.07 23.21 55.88 36.76 3 0 7.73-999 ?-999 ?-999 ? CL CL A 120 mGLU~A 11 22.42 56.33 33.76 22.87 55.44 33.80 21.06 57.47 31.94 20.74 58.59 31.54 22.45 57.22 32.60 23.46 56.71 31.60 2 0 9.52-999 ?-999 ?-999 ? CL CL A 120 mVAL~A 12 20.25 56.42 31.86 20.64 55.56 32.20 18.03 57.48 32.24 17.22 58.29 31.75 18.89 56.54 31.33 18.28 55.15 31.15 3 0 7.47-999 ?-999 ?-999 ? CL CL A 120 mASN~A 13 18.21 57.40 33.54 18.77 56.62 33.83 18.08 59.81 34.21 17.32 60.75 34.21 17.61 58.39 34.45 17.89 58.01 35.89 2 0 7.52-999 ?-999 ?-999 ? CL CL A 120 mASN~A 14 19.35 59.97 33.97 19.89 59.13 34.05 19.27 61.77 32.34 19.03 62.96 32.22 19.89 61.24 33.62 21.39 61.08 33.41 2 0 11.06-999 ?-999 ?-999 ? CL CL A 120 mMETA 15 19.09 60.90 31.36 19.43 59.98 31.57 17.02 61.80 30.35 16.58 62.72 29.69 18.44 61.29 30.10 18.40 60.12 29.14 2 0 11.74-999 ?-999 ?-999 ? CL CL A 120 mGLN~A 16 16.31 61.22 31.31 16.75 60.46 31.77 15.05 63.15 32.17 14.25 64.00 31.81 14.98 61.71 31.62 14.27 60.78 32.61 2 0 11.19-999 ?-999 ?-999 ? CL CL A 120 mGLN~A 17 16.03 63.42 33.00 16.64 62.65 33.19 16.55 65.78 32.51 16.04 66.88 32.52 16.16 64.76 33.58 17.15 64.79 34.75 2 0 13.70-999 ?-999 ?-999 ? CL CL A 120 mASN~A 18 17.39 65.38 31.56 17.71 64.44 31.67 16.59 66.62 29.59 16.41 67.77 29.18 17.80 66.24 30.46 18.86 65.54 29.63 2 0 15.99-999 ?-999 ?-999 ? CL CL A 120 mPHE~A 19 15.77 65.64 29.32 16.03 64.75 29.71 13.67 66.84 29.24 13.15 67.77 28.63 14.59 65.85 28.51 13.90 64.51 28.26 3 0 16.23-999 ?-999 ?-999 ? CL CL A 120 mGLU~A 20 13.50 66.65 30.54 13.95 65.83 30.90 13.27 68.98 31.33 12.51 69.94 31.36 12.70 67.58 31.35 12.58 67.11 32.81 2 0 17.13-999 ?-999 ?-999 ? CL CL A 120 mASN~A 21 14.59 69.09 31.29 15.05 68.20 31.31 14.99 71.11 29.93 14.57 72.26 29.93 15.31 70.38 31.22 16.83 70.15 31.30 2 0 19.64-999 ?-999 ?-999 ? CL CL A 120 mVAL~A 22 15.22 70.42 28.80 15.52 69.48 28.92 13.53 71.44 27.27 13.22 72.42 26.59 15.01 71.07 27.48 15.58 70.26 26.23 3 0 21.41-999 ?-999 ?-999 ? CL CL A 120 mLYS~A 23 12.65 70.67 27.86 13.05 69.94 28.41 10.72 72.07 28.53 9.90 72.84 28.02 11.21 70.86 27.72 10.45 69.60 28.14 2 0 21.57-999 ?-999 ?-999 ? CL CL A 120 mSER~A 24 11.18 72.21 29.79 11.79 71.48 30.10 11.37 74.61 30.05 10.67 75.61 29.90 10.77 73.36 30.62 11.17 73.27 32.12 2 0 23.19-999 ?-999 ?-999 ? CL CL A 120 mGLN~A 25 12.65 74.52 29.70 13.05 73.60 29.79 13.10 76.04 27.80 13.44 77.12 27.36 13.42 75.66 29.24 14.91 75.36 29.33 2 0 25.33-999 ?-999 ?-999 ? CL CL A 120 mGLN~A 26 12.52 75.12 27.06 12.28 74.29 27.56 13.50 75.77 24.86 13.47 76.70 24.04 12.26 75.32 25.63 11.09 76.29 25.49 2 0 26.24-999 ?-999 ?-999 ? CL CL A 120 mGLN.A 27 14.61 75.11 25.17 14.50 74.43 25.89 16.65 74.04 24.26 16.89 73.27 25.20 15.87 75.37 24.50 16.72 76.36 25.32 2 0 26.52-999 ?-999 ?-999 ? CL CL A 120 mASP.A 28 17.00 73.78 23.01 16.62 74.40 22.33 19.27 72.82 23.34 19.78 73.94 23.37 17.90 72.65 22.69 18.14 72.58 21.19 2 0 23.41-999 ?-999 ?-999 ? O2 PO4 A 117 mHIS.A 29 19.88 71.74 23.83 19.32 70.91 23.87 22.20 72.01 23.06 21.84 71.65 21.93 21.29 71.82 24.27 21.74 70.57 25.01 3 0 22.23-999 ?-999 ?-999 ? O4 PO4 A 117 mASP.A 30 23.37 72.57 23.31 23.53 72.79 24.27 24.89 71.54 21.70 25.33 70.66 22.45 24.34 72.84 22.25 25.50 73.68 22.77 2 0 22.27-999 ?-999 ?-999 ? O4 PO4 A 117 mPHE.A 31 24.87 71.40 20.38 24.56 72.20 19.85 26.73 69.75 20.17 26.95 68.62 20.63 25.29 70.15 19.79 25.15 70.16 18.28 3 0 19.18-999 ?-999 ?-999 ? O4 PO4 A 117 mTYR.A 32 27.69 70.66 19.97 27.36 71.57 19.73 29.61 70.35 21.55 30.49 69.57 21.92 29.12 70.31 20.11 30.02 71.18 19.20 3 0 19.66-999 ?-999 ?-999 ? O4 PO4 A 117 mGLN.A 33 29.04 71.23 22.36 28.33 71.79 21.93 28.75 70.36 24.67 29.31 70.04 25.72 29.43 71.35 23.76 29.16 72.76 24.27 2 0 21.48-999 ?-999 ?-999 ? O4 PO4 A 117 mTHR~A 34 27.56 69.89 24.30 27.28 70.16 23.38 26.33 67.70 24.55 26.56 66.65 25.13 26.74 69.04 25.18 25.44 69.76 25.61 2 0 19.51-999 ?-999 ?-999 ? O4 PO4 A 117 mVAL~A 35 25.70 67.73 23.38 25.65 68.64 22.97 26.20 65.50 22.31 26.12 64.32 22.63 25.14 66.50 22.78 24.17 66.81 21.60 3 0 16.27-999 ?-999 ?-999 ? O4 PO4 A 117 mLYS~A 36 27.16 65.98 21.53 27.10 66.96 21.35 29.00 64.43 22.14 29.08 63.19 22.18 28.21 65.11 21.01 29.16 65.89 20.07 2 0 14.63-999 ?-999 ?-999 ? O4 PO4 A 117 mPRO~A 37 29.55 65.21 23.09 29.43 66.20 22.99 29.43 63.56 24.98 29.92 62.51 25.38 30.26 64.56 24.18 30.69 65.74 25.08 3 0 15.65-999 ?-999 ?-999 ? O4 PO4 A 117 mTYR~A 38 28.16 63.87 25.18 27.86 64.73 24.77 27.03 61.68 25.26 27.16 60.60 25.85 27.29 63.01 25.95 25.95 63.69 26.24 3 0 14.65-999 ?-999 ?-999 ? O4 PO4 A 117 mTHR~A 39 26.66 61.77 23.99 26.59 62.71 23.66 27.62 59.73 22.98 27.56 58.52 22.99 26.36 60.57 23.17 25.81 60.93 21.80 2 0 11.02-999 ?-999 ?-999 ? O4 PO4 A 117 mGLU~A 40 28.75 60.37 22.81 28.66 61.36 22.73 30.34 58.91 24.08 30.87 57.81 24.06 30.02 59.63 22.76 31.15 60.57 22.38 2 0 10.86-999 ?-999 ?-999 ? O4 PO4 A 117 mHIS~A 41 30.01 59.51 25.22 29.61 60.42 25.11 29.28 57.64 26.63 29.66 56.57 27.12 30.23 58.84 26.51 30.04 59.84 27.66 3 0 12.65-999 ?-999 ?-999 ? O4 PO4 A 117 mILE~A 42 28.05 57.82 26.18 27.85 58.76 25.91 27.59 55.56 25.16 27.52 54.37 25.49 27.10 56.69 26.12 25.70 57.18 25.71 3 0 10.31-999 ?-999 ?-999 ? O4 PO4 A 117 mASP~A 43 28.10 55.94 23.98 28.06 56.92 23.79 29.81 54.17 23.75 29.92 52.96 23.52 28.69 54.96 23.07 29.23 55.63 21.79 2 0 -7.35-999 ?-999 ?-999 ? O4 PO4 A 117s mSER~A 44 30.63 54.82 24.59 30.42 55.79 24.71 31.15 53.04 26.17 31.62 51.92 26.15 31.72 54.13 25.28 32.65 55.08 26.09 2 0 10.22-999 ?-999 ?-999 ? O4 PO4 A 117 mILE~A 45 30.11 53.35 26.93 29.80 54.30 26.85 28.91 51.22 26.98 29.09 50.06 27.31 29.51 52.35 27.80 28.43 52.94 28.75 3 0 10.99-999 ?-999 ?-999 ? O4 PO4 A 117 mLEU~A 46 28.22 51.57 25.91 28.19 52.55 25.73 28.56 49.64 24.42 28.30 48.45 24.34 27.57 50.55 25.08 26.64 51.17 24.04 3 0 7.77-999 ?-999 ?-999 ? O4 PO4 A 117 mASN~A 47 29.68 50.21 23.98 29.72 51.20 24.08 31.28 48.35 24.35 31.53 47.21 23.93 30.76 49.42 23.40 31.93 50.31 22.93 2 0 7.88-999 ?-999 ?-999 ? O4 PO4 A 117 mGLU~A 48 31.40 48.71 25.62 31.20 49.67 25.80 30.70 46.69 26.76 30.97 45.52 26.61 31.79 47.75 26.63 32.07 48.42 27.99 2 0 11.41-999 ?-999 ?-999 ? O4 PO4 A 117 mILE~A 49 29.47 47.09 26.99 29.35 48.08 27.02 28.23 45.15 25.95 27.86 44.00 26.13 28.41 46.09 27.17 27.08 46.74 27.60 3 0 11.17-999 ?-999 ?-999 ? O4 PO4 A 117 mLYS~A 50 28.55 45.62 24.75 28.78 46.59 24.74 29.59 43.64 23.65 29.36 42.53 23.17 28.55 44.76 23.55 28.82 45.56 22.27 2 0 -9.18-999 ?-999 ?-999 ? O4 PO4 A 117s mLEU~A 51 30.70 43.92 24.30 30.80 44.88 24.57 31.08 41.72 25.39 31.58 40.63 25.34 31.68 42.87 24.57 32.93 43.44 25.25 3 0 12.34-999 ?-999 ?-999 ? O4 PO4 A 117 mHIS~A 52 30.00 41.94 26.13 29.70 42.90 26.14 28.07 40.35 26.22 27.28 39.69 26.89 29.34 40.85 26.86 28.99 41.30 28.28 3 0 14.22-999 ?-999 ?-999 ? O3 PO4 A 117 mARG~A 53 27.90 40.60 24.92 28.67 41.10 24.52 26.26 38.74 24.40 25.10 38.46 24.72 26.69 40.20 24.16 26.89 40.44 22.66 2 0 12.16-999 ?-999 ?-999 ? O3 PO4 A 117 mGLU~A 54 27.22 37.82 24.26 28.12 38.21 24.08 26.35 35.95 25.69 25.45 35.10 25.73 26.96 36.37 24.35 28.26 35.56 24.10 2 0 14.81-999 ?-999 ?-999 ? CL CL A 119 mPHE~A 55 26.80 36.55 26.79 27.57 37.17 26.63 24.80 36.90 28.18 23.82 36.18 28.43 26.20 36.31 28.10 27.03 36.90 29.24 3 0 16.26-999 ?-999 ?-999 ? CL CL A 119 mILE~A 56 24.73 38.22 27.97 25.59 38.63 27.68 22.32 38.41 27.33 21.22 38.37 27.85 23.51 38.98 28.13 23.74 40.47 27.79 3 0 14.13-999 ?-999 ?-999 ? CL CL A 118 mILE~A 57 22.54 37.94 26.11 23.50 37.97 25.83 20.78 36.17 25.81 19.66 35.80 25.41 21.43 37.44 25.26 21.83 37.25 23.76 3 0 10.80-999 ?-999 ?-999 ? CL CL A 119 mGLU.A 58 21.48 35.51 26.72 22.34 35.95 26.95 20.32 34.48 28.66 19.78 33.53 29.20 21.03 34.27 27.32 22.22 33.32 27.53 2 0 12.45-999 ?-999 ?-999 ? CL CL A 119 mVAL.A 59 20.30 35.69 29.22 20.81 36.40 28.73 18.03 35.81 30.17 17.62 36.03 29.03 19.55 35.88 30.47 19.95 37.17 31.25 3 0 13.22-999 ?-999 ?-999 ? CL CL A 118 mPRO.A 60 17.22 35.41 31.18 17.66 35.13 32.04 15.29 36.76 30.42 15.84 37.81 30.76 15.78 35.43 30.98 15.21 35.17 32.37 3 0 12.03-999 ?-999 ?-999 ? CL CL A 118 mTYR.A 61 14.29 36.69 29.53 14.00 35.75 29.36 14.55 38.50 27.77 14.17 39.51 27.20 13.69 37.88 28.87 13.35 39.00 29.89 3 0 8.98-999 ?-999 ?-999 ? CL CL A 118 mMETA 62 15.72 37.92 27.47 15.91 37.07 27.96 16.84 37.58 25.33 16.70 36.39 25.45 16.61 38.52 26.49 17.96 38.88 27.12 2 0 7.94-999 ?-999 ?-999 ? CL CL A 118 mASN~A 63 17.16 38.14 24.17 17.09 39.14 24.19 18.38 38.35 22.14 18.51 39.50 22.50 17.58 37.39 23.01 16.37 36.78 22.27 2 0 -6.57-999 ?-999 ?-999 ? CL CL A 118s mSER~A 64 18.90 37.88 21.01 18.62 36.94 20.80 19.14 39.93 19.61 19.71 41.03 19.70 19.81 38.67 20.17 20.35 37.80 19.00 2 0 6.69-999 ?-999 ?-999 ? CL CL A 119 mARG~A 65 17.93 39.76 19.06 17.62 38.81 19.03 16.84 41.95 19.63 17.10 43.12 19.42 17.14 40.89 18.55 15.83 40.41 17.95 2 0 -5.04-999 ?-999 ?-999 ? CL CL A 119s mLYS~A 66 16.32 41.51 20.77 16.17 40.52 20.79 17.23 43.14 22.39 17.15 44.30 22.74 15.99 42.39 21.89 15.36 41.60 23.05 2 0 5.69-999 ?-999 ?-999 ? CL CL A 118 mPHE~A 67 18.38 42.49 22.39 18.32 41.53 22.12 19.98 44.28 21.80 20.40 45.37 22.22 19.61 43.15 22.78 20.74 42.12 22.89 3 0 9.24-999 ?-999 ?-999 ? CL CL A 118 mGLU~A 68 19.81 44.04 20.50 19.47 43.12 20.30 19.11 46.26 19.58 19.51 47.42 19.43 20.09 45.08 19.50 20.11 44.52 18.08 2 0 7.15-999 ?-999 ?-999 ? O2 PO4 A 117 mLEU~A 69 17.85 45.98 19.83 17.63 45.01 19.89 17.16 47.90 21.23 16.99 49.10 21.20 16.90 47.08 20.00 15.47 46.56 20.01 3 0 8.19-999 ?-999 ?-999 ? O2 PO4 A 117 mLEU~A 70 17.59 47.24 22.30 17.71 46.26 22.19 18.98 48.92 23.31 18.85 50.06 23.75 17.87 47.92 23.53 18.23 46.93 24.62 3 0 9.28-999 ?-999 ?-999 ? O2 PO4 A 117 mILE~A 71 20.03 48.51 22.60 19.94 47.57 22.26 20.80 50.58 21.54 21.16 51.71 21.85 21.21 49.36 22.35 22.27 48.59 21.52 3 0 6.27-999 ?-999 ?-999 ? O2 PO4 A 117 mALA~A 72 20.02 50.34 20.50 19.79 49.37 20.38 18.60 52.36 20.36 18.68 53.58 20.22 19.55 51.40 19.60 18.86 50.80 18.40 2 0 4.93-999 ?-999 ?-999 ? O2 PO4 A 117 mASN~A 73 17.69 51.80 21.15 17.66 50.80 21.13 17.60 53.54 22.93 17.23 54.68 23.11 16.83 52.63 21.98 15.89 51.75 22.81 2 0 8.69-999 ?-999 ?-999 ? O2 PO4 A 117 mILE~A 74 18.64 53.02 23.56 18.80 52.06 23.36 20.23 54.92 23.68 20.32 56.07 24.14 19.47 53.82 24.45 20.43 52.93 25.23 3 0 9.29-999 ?-999 ?-999 ? O2 PO4 A 117 mGLU~A 75 20.80 54.58 22.52 20.71 53.61 22.27 20.56 56.73 21.28 20.91 57.92 21.33 21.47 55.58 21.70 21.99 54.94 20.43 2 0 -7.28-999 ?-999 ?-999 ? O2 PO4 A 117s mGLN~A 76 19.37 56.33 20.88 19.25 55.34 20.91 17.91 58.19 21.57 17.87 59.41 21.40 18.35 57.25 20.44 17.17 56.42 19.92 2 0 9.10-999 ?-999 ?-999 ? O2 PO4 A 117 mLEU~A 77 17.63 57.63 22.73 17.63 56.63 22.71 18.48 59.40 24.30 18.23 60.51 24.80 17.35 58.46 23.92 17.08 57.56 25.13 3 0 12.23-999 ?-999 ?-999 ? O2 PO4 A 117 mSER~A 78 19.71 58.92 24.13 19.77 58.01 23.72 20.97 60.98 23.65 21.46 61.98 24.11 20.87 59.71 24.51 22.14 58.91 24.38 2 0 12.10-999 ?-999 ?-999 ? O4 PO4 A 117 mVAL~A 79 20.41 60.94 22.44 20.06 60.03 22.19 19.01 62.89 21.75 19.02 64.15 21.88 20.31 62.10 21.55 20.36 61.65 20.07 3 0 12.78-999 ?-999 ?-999 ? O2 PO4 A 117 mGLU~A 80 17.90 62.17 21.83 18.04 61.18 21.90 16.34 63.67 23.07 15.53 64.63 23.03 16.58 62.82 21.83 15.48 61.78 21.63 2 0 14.83-999 ?-999 ?-999 ? O2 PO4 A 117 mCYH~A 81 17.06 63.37 24.14 17.78 62.69 23.99 17.32 65.45 25.43 17.09 66.20 26.40 16.80 64.00 25.41 17.38 63.16 26.55 2 0 16.29-999 ?-999 ?-999 ? CL CL A 120 mHIS.A 82 18.00 65.82 24.35 18.05 65.13 23.63 17.84 68.06 23.32 18.26 69.18 23.07 18.62 67.13 24.24 20.06 66.98 23.72 3 0 18.71-999 ?-999 ?-999 ? O2 PO4 A 117 mPHE.A 83 16.69 67.58 22.82 16.44 66.68 23.16 14.51 68.68 22.39 13.77 67.77 22.80 15.89 68.35 21.85 15.79 67.60 20.51 3 0 19.86-999 ?-999 ?-999 ? O2 PO4 A 117 mLYS.A 84 14.18 69.97 22.37 14.88 70.56 21.97 11.75 69.92 22.08 10.67 69.72 22.62 12.89 70.46 22.89 12.82 71.99 22.91 2 0 23.14-999 ?-999 ?-999 ? CL CL A 120 mARG.A 85 12.01 69.64 20.80 12.95 69.78 20.51 10.71 67.67 20.10 9.73 67.15 19.60 10.96 69.18 19.92 11.27 69.54 18.45 2 0 -22.51-999 ?-999 ?-999 ? O2 PO4 A 117s mTHR.A 86 11.53 66.97 20.86 12.30 67.49 21.24 9.87 65.33 21.70 9.48 65.96 22.72 11.28 65.55 21.08 12.36 64.94 21.99 2 0 19.67-999 ?-999 ?-999 ? O2 PO4 A 117 mSER~A 87 9.13 64.40 21.12 9.56 63.98 20.32 7.81 63.37 23.01 8.41 62.32 23.19 7.80 64.02 21.63 7.14 63.03 20.66 2 0 20.38-999 ?-999 ?-999 ? CL CL A 120 mARG~A 88 7.10 63.95 23.96 6.64 64.79 23.68 6.46 61.95 25.28 6.94 61.05 25.96 7.04 63.37 25.31 6.18 64.23 26.22 2 0 17.99-999 ?-999 ?-999 ? CL CL A 120 mLYS~A 89 5.39 61.80 24.51 5.10 62.63 24.03 5.70 59.42 23.94 5.77 58.37 24.58 4.71 60.54 24.37 3.55 60.72 23.39 2 0 18.11-999 ?-999 ?-999 ? CL CL A 120 mLEU~A 90 6.48 59.68 22.91 6.43 60.63 22.60 8.61 58.43 23.13 9.08 57.31 23.27 7.33 58.64 22.31 7.67 58.99 20.86 3 0 17.20-999 ?-999 ?-999 ? CL CL A 120 mPHE~A 91 9.15 59.53 23.65 8.65 60.37 23.42 10.13 58.74 25.78 10.91 57.85 26.13 10.35 59.51 24.49 10.82 60.93 24.79 3 0 14.70-999 ?-999 ?-999 ? CL CL A 120 mILE~A 92 9.03 59.02 26.46 8.43 59.69 26.02 8.39 56.89 27.56 8.82 56.04 28.32 8.75 58.37 27.73 7.66 59.14 28.47 3 0 12.55-999 ?-999 ?-999 ? CL CL A 120 mGLU~A 93 7.63 56.57 26.55 7.24 57.34 26.04 8.68 54.39 25.96 8.85 53.29 26.49 7.39 55.19 26.22 6.45 55.17 25.05 2 0 12.96-999 ?-999 ?-999 ? CL CL A 120 mLYS~A 94 9.56 54.93 25.14 9.28 55.81 24.74 11.72 54.18 26.13 12.28 53.15 26.42 10.82 54.28 24.86 11.55 55.06 23.79 2 0 11.98-999 ?-999 ?-999 ? CL CL A 120 mLEU~A 95 11.82 55.25 26.88 11.40 56.06 26.47 11.95 54.10 29.15 12.71 53.38 29.80 12.50 55.20 28.20 12.40 56.55 28.91 3 0 8.81-999 ?-999 ?-999 ? CL CL A 120 mLYS~A 96 10.65 53.96 29.23 10.12 54.57 28.63 10.47 51.56 29.68 10.83 50.69 30.48 10.08 52.96 30.14 8.59 53.08 30.22 2 0 7.84-999 ?-999 ?-999 ? CL CL A 120 mSER~A 97 10.43 51.36 28.38 10.12 52.15 27.84 12.27 49.76 28.04 12.58 48.65 28.37 10.80 50.10 27.77 10.49 50.18 26.25 2 0 9.09-999 ?-999 ?-999 ? CL CL A 120 mVAL~A 98 13.15 50.74 27.89 12.75 51.59 27.53 14.81 50.28 29.70 15.56 49.34 30.02 14.57 50.59 28.20 15.35 51.84 27.75 3 0 7.30-999 ?-999 ?-999 ? CL CL A 120 mGLN~A 99 14.17 51.01 30.60 13.58 51.73 30.21 13.82 49.34 32.31 14.43 48.60 33.09 14.34 50.74 32.04 13.66 51.80 32.96 2 0 -3.62-999 ?-999 ?-999 ? CL CL A 120s mTYR~A 100 12.74 48.95 31.62 12.35 49.62 30.98 13.23 46.52 31.44 13.56 45.63 32.23 12.21 47.61 31.83 10.85 47.44 31.13 3 0 6.10-999 ?-999 ?-999 ? CL CL A 120 mASP~A 101 13.78 46.61 30.25 13.41 47.35 29.69 16.06 45.67 30.73 16.62 44.62 31.04 14.83 45.69 29.83 15.27 46.08 28.43 2 0 7.88-999 ?-999 ?-999 ? CL CL A 120 mLEU~A 102 16.51 46.87 31.09 15.99 47.63 30.72 17.51 46.32 33.29 18.44 45.69 33.80 17.68 47.01 31.95 17.99 48.50 32.16 3 0 5.80-999 ?-999 ?-999 ? CL CL A 120 mGLN~A 103 16.31 46.42 33.87 15.65 46.98 33.38 16.11 44.22 34.98 16.60 43.54 35.89 16.04 45.73 35.12 14.66 46.10 35.67 2 0 -5.49-999 ?-999 ?-999 ? CL CL A 120s mASN~A 104 15.60 43.68 33.87 15.22 44.34 33.22 17.02 41.75 33.49 17.36 40.62 33.89 15.60 42.26 33.64 14.80 41.90 32.38 2 0 9.11-999 ?-999 ?-999 ? CL CL A 120 mILE~A 105 17.85 42.58 32.87 17.44 43.45 32.58 19.91 42.25 33.97 20.57 41.27 34.34 19.23 42.23 32.63 19.91 43.20 31.64 3 0 10.05-999 ?-999 ?-999 ? CL CL A 120 mLEU~A 106 19.72 43.34 34.72 19.15 44.04 34.28 19.94 42.26 36.88 20.82 41.66 37.44 20.30 43.47 36.05 19.87 44.76 36.76 3 0 9.05-999 ?-999 ?-999 ? CL CL A 120 mASP~A 107 18.67 41.87 36.92 18.03 42.48 36.45 19.05 39.41 37.10 19.54 38.62 37.88 18.28 40.62 37.63 16.79 40.26 37.49 2 0 11.13-999 ?-999 ?-999 ? CL CL A 120 mGLY~A 108 19.13 39.28 35.78 18.69 40.01 35.27 21.30 38.03 35.42 21.84 36.94 35.39 19.80 38.15 35.15-999.99-999.99-999.99 1 0 13.70-999 ?-999 ?-999 ? CL CL A 120 mVAL~A 109 21.98 39.15 35.64 21.40 39.97 35.69 23.75 39.43 37.25 24.44 40.37 37.60 23.44 39.18 35.79 24.11 40.26 34.89 3 0 14.34-999 ?-999 ?-999 ? CL CL A 120 mTHR.A 110 23.26 38.55 38.12 22.95 37.69 37.71 22.94 37.58 40.35 22.48 36.57 39.80 23.19 38.86 39.54 22.09 39.95 39.75 2 0 15.05-999 ?-999 ?-999 ? CL CL A 120